CID 54689371

Chembl245657

Structural Information

Molecular Formula
C11H10N2O6
SMILES
C1=CC(=CC=C1CNC(=O)/C=C(/C(=O)O)\O)[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O6/c14-9(11(16)17)5-10(15)12-6-7-1-3-8(4-2-7)13(18)19/h1-5,14H,6H2,(H,12,15)(H,16,17)/b9-5-
InChIKey
MSLGEFAQNARLBV-UITAMQMPSA-N
Compound name
(Z)-2-hydroxy-4-[(4-nitrophenyl)methylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

266.0539 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.06118 153.7
[M+Na]+ 289.04312 157.7
[M-H]- 265.04662 154.4
[M+NH4]+ 284.08772 166.9
[M+K]+ 305.01706 151.8
[M+H-H2O]+ 249.05116 151.6
[M+HCOO]- 311.05210 175.1
[M+CH3COO]- 325.06775 185.8
[M+Na-2H]- 287.02857 157.4
[M]+ 266.05335 150.3
[M]- 266.05445 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.